CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190651_p0 (2532900)

Formula C₁₅H₁₇N₃O₂

MW 271.32

InChIKey CEPPOYASQJVNOB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.868

PSA 73.99

MR 82.7121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.63859

PM7_Total_Energy_ev -3221.71561

PM7_Electronic_Energy_ev -22344.43801

PM7_Dipole_Debye 5.63717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 292.03

PM7_COSMO_Volue_cubic_ang 320.47

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.7061292717783023

OPENEYE_Name (3~{S})-~{N}-(1-oxo-2~{H}-isoquinolin-5-yl)piperidine-3-carboxamide

SMILES c1cc2c(c(c1)NC(=O)C3CCCNC3)cc[nH]c2=O

Canonical_SMILES O=C([C@H]1CCCNC1)Nc1cccc2c1cc[nH]c2=O

InChI 1/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/t10-/m0/s1

AuxInfo 1/1/N:1,11,12,2,3,7,13,8,14,15,5,4,6,10,9,17,16,18,20,19/F:m/rA:37cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;;s11;s11;;s10s12s14;s8s9;s13s14;s6s10;d9;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.0063,-2.0002,0;-.2896,-5.4595,0;.3494,-4.6902,0;-1.2799,-5.2869,0;-.9821,-3.5777,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.6312,-4.3452,0;.8718,-1.4993,0;2.6154,2.5125,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;.1444,-5.7078,0;-.4592,-5.9298,0;.7821,-4.4398,0;.6719,-5.0723,0;-1.2779,-5.7869,0;-1.7718,-5.3767,0;-1.4147,-3.3269,0;-.8112,-3.1078,0;.5005,-3.6633,0;3.9191,1.2491,0;-2.1238,-4.2594,0;1.305,-1.7488,0;

Duplicates CHEMBL5190651_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.sdf

Formula	C₁₅H₁₇N₃O₂
MW	271.32
InChIKey	CEPPOYASQJVNOB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.868
PSA	73.99
MR	82.7121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.63859
PM7_Total_Energy_ev	-3221.71561
PM7_Electronic_Energy_ev	-22344.43801
PM7_Dipole_Debye	5.63717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	292.03
PM7_COSMO_Volue_cubic_ang	320.47
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.7061292717783023
OPENEYE_Name	(3~{S})-~{N}-(1-oxo-2~{H}-isoquinolin-5-yl)piperidine-3-carboxamide
SMILES	c1cc2c(c(c1)NC(=O)C3CCCNC3)cc[nH]c2=O
Canonical_SMILES	O=C([C@H]1CCCNC1)Nc1cccc2c1cc[nH]c2=O
InChI	1/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C15H17N3O2/c19-14(10-3-2-7-16-9-10)18-13-5-1-4-12-11(13)6-8-17-15(12)20/h1,4-6,8,10,16H,2-3,7,9H2,(H,17,20)(H,18,19)/t10-/m0/s1
AuxInfo	1/1/N:1,11,12,2,3,7,13,8,14,15,5,4,6,10,9,17,16,18,20,19/F:m/rA:37cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;;s11;s11;;s10s12s14;s8s9;s13s14;s6s10;d9;d10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.0063,-2.0002,0;-.2896,-5.4595,0;.3494,-4.6902,0;-1.2799,-5.2869,0;-.9821,-3.5777,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.6312,-4.3452,0;.8718,-1.4993,0;2.6154,2.5125,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;.1444,-5.7078,0;-.4592,-5.9298,0;.7821,-4.4398,0;.6719,-5.0723,0;-1.2779,-5.7869,0;-1.7718,-5.3767,0;-1.4147,-3.3269,0;-.8112,-3.1078,0;.5005,-3.6633,0;3.9191,1.2491,0;-2.1238,-4.2594,0;1.305,-1.7488,0;
Duplicates	CHEMBL5190651_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190651_p0.sdf